CH2CL2 13C Tue Jun 11 16:00:16 2024 33 298 4 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 1.0, 1.0,,,,,,,,,,,,, 10000 3.074659736799926E+004 1.00000000E+000 / A 20000 3.320685287728495E+003 1.00000000E+000 / B 30000 3.053513200168352E+003 1.00000000E+000 / C 200 -1.385503130998964E-003 1.00000000E+000 /-DJ 1100 2.487872715697366E-002 1.00000000E+000 /-DJK 2000 -4.460743184252529E-001 1.00000000E+000 /-DK 40100 -1.837684304548546E-004 1.00000000E+000 /-delJ 41000 -5.378317907043361E-003 1.00000000E+000 /-delK 300 8.848100000000003E-010 1.00000000E-037 /HJ 1200 1.168200000000400E-008 1.00000000E-037 /HJK 2100 -1.737970000000002E-006 1.00000000E-037 /HKJ 3000 2.305110000000000E-005 1.00000000E-037 /HK 40200 2.842200000030003E-010 1.00000000E-037 /hJ 41100 4.058000000000002E-009 1.00000000E-037 /hJK 42000 1.492000000000000E-006 1.00000000E-037 /hK 400 0.000000000000000E+000 1.00000000E-037 /LJ 1300 -6.470000000000004E-014 1.00000000E-037 /LJJK 2200 4.890000000000000E-012 1.00000000E-037 /LJK 3100 1.026000000000000E-010 1.00000000E-037 /LKKJ 4000 -1.511200000000000E-009 1.00000000E-037 /LK 40300 0.000000000000000E+000 1.00000000E-037 /lJ 41200 -0.000000000000000E+000 1.00000000E-037 /lJK 42100 0.000000000000000E+000 1.00000000E-037 /lKJ 43000 7.590000000000008E-010 1.00000000E-037 /lK 5000 -0.000000000000000E+000 1.00000000E-037 /PK 110010000 -6.262569029855889E+001 1.00000000E+000 /chi.aa*3/2 -220010000 -6.262569029855889E+001 1.00000000E-037 /chi.aa*3/2 110040000 -9.535883295390100E+000 1.00000000E+000 /chi(b-c)/4 -220040000 -9.535883295390100E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.139000000000000E+001 1.00000000E-037 /chi.ab -220610000 5.139000000000000E+001 1.00000000E-037 /chi.ab 10030000 1.323000000000000E-003 1.00000000E-037 /Mcc {+IMJ -20030000 1.323000000000000E-003 1.00000000E-037 /Mcc {+IMJ ! !------------------------------------------------------------------------------- ! fixed values of chi_ab and M updated again: ! more label switching ! ! 1 legacy transition rejected ! ! RMS ERROR= 0.90782 0.90782 ! CH2CL2 13C Tue Jun 11 15:51:32 2024 33 298 4 0 0.0000E+000 3.0000E+000 1.0000E+000 1.0000000000 a 44 1 0 , , , -2 , 1.0, 1.0,,,,,,,,,,,,, 10000 3.074659736799926E+004 1.00000000E+000 / A 20000 3.320685287728495E+003 1.00000000E+000 / B 30000 3.053513200168352E+003 1.00000000E+000 / C 200 -1.385503130998964E-003 1.00000000E+000 /-DJ 1100 2.487872715697366E-002 1.00000000E+000 /-DJK 2000 -4.460743184252528E-001 1.00000000E+000 /-DK 40100 -1.837684304548546E-004 1.00000000E+000 /-delJ 41000 -5.378317907043360E-003 1.00000000E+000 /-delK 300 8.848100000000003E-010 1.00000000E-037 /HJ 1200 1.168200000000400E-008 1.00000000E-037 /HJK 2100 -1.737970000000002E-006 1.00000000E-037 /HKJ 3000 2.305110000000000E-005 1.00000000E-037 /HK 40200 2.842200000030003E-010 1.00000000E-037 /hJ 41100 4.058000000000002E-009 1.00000000E-037 /hJK 42000 1.492000000000000E-006 1.00000000E-037 /hK 400 0.000000000000000E+000 1.00000000E-037 /LJ 1300 -6.470000000000004E-014 1.00000000E-037 /LJJK 2200 4.890000000000000E-012 1.00000000E-037 /LJK 3100 1.026000000000000E-010 1.00000000E-037 /LKKJ 4000 -1.511200000000000E-009 1.00000000E-037 /LK 40300 2.470585303790534E-059 1.00000000E-037 /lJ 41200 -8.224411997620826E-063 1.00000000E-037 /lJK 42100 0.000000000000000E+000 1.00000000E-037 /lKJ 43000 7.590000000000008E-010 1.00000000E-037 /lK 5000 -1.036529589836361E-065 1.00000000E-037 /PK 110010000 -6.262569029855888E+001 1.00000000E+000 /chi.aa*3/2 -220010000 -6.262569029855888E+001 1.00000000E-037 /chi.aa*3/2 110040000 -9.535883295390100E+000 1.00000000E+000 /chi(b-c)/4 -220040000 -9.535883295390100E+000 1.00000000E-037 /chi(b-c)/4 110610000 -5.139000000000000E+001 1.00000000E-037 /chi.ab -220610000 5.139000000000000E+001 1.00000000E-037 /chi.ab 10030000 1.323000000000000E-003 1.00000000E-037 /Mcc {+IMJ -20030000 1.323000000000000E-003 1.00000000E-037 /Mcc {+IMJ ! !-------------------------------------------------------------------------------